USER MOD reduce.3.24.130724 H: found=0, std=0, add=15, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 14 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 CYS SG : rot 180:sc= 0.245 USER MOD ----------------------------------------------------------------- ATOM 12 N PRO A 2 8.242 2.236 5.561 1.00 0.00 N ATOM 13 CA PRO A 2 7.195 2.274 4.506 1.00 0.00 C ATOM 14 C PRO A 2 6.083 3.259 4.839 1.00 0.00 C ATOM 15 O PRO A 2 5.695 4.070 4.000 1.00 0.00 O ATOM 16 CB PRO A 2 6.681 0.836 4.479 1.00 0.00 C ATOM 17 CG PRO A 2 6.857 0.335 5.877 1.00 0.00 C ATOM 18 CD PRO A 2 8.030 1.114 6.489 1.00 0.00 C ATOM 0 HA PRO A 2 7.578 2.612 3.543 1.00 0.00 H new ATOM 0 HB2 PRO A 2 5.635 0.796 4.174 1.00 0.00 H new ATOM 0 HB3 PRO A 2 7.243 0.229 3.769 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.948 0.487 6.459 1.00 0.00 H new ATOM 0 HG3 PRO A 2 7.062 -0.736 5.880 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.793 1.467 7.493 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.921 0.492 6.572 1.00 0.00 H new ATOM 26 N GLY A 3 5.581 3.205 6.070 1.00 0.00 N ATOM 27 CA GLY A 3 4.531 4.127 6.471 1.00 0.00 C ATOM 28 C GLY A 3 4.773 5.478 5.806 1.00 0.00 C ATOM 29 O GLY A 3 3.859 6.071 5.232 1.00 0.00 O ATOM 0 H GLY A 3 5.878 2.547 6.790 1.00 0.00 H new ATOM 0 HA2 GLY A 3 3.556 3.735 6.182 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.522 4.238 7.555 1.00 0.00 H new ATOM 33 N CYS A 4 6.021 5.957 5.878 1.00 0.00 N ATOM 34 CA CYS A 4 6.379 7.228 5.269 1.00 0.00 C ATOM 35 C CYS A 4 5.651 7.409 3.941 1.00 0.00 C ATOM 36 O CYS A 4 5.558 6.480 3.141 1.00 0.00 O ATOM 37 CB CYS A 4 7.892 7.286 5.037 1.00 0.00 C ATOM 38 SG CYS A 4 8.735 6.258 6.269 1.00 0.00 S ATOM 0 H CYS A 4 6.790 5.482 6.350 1.00 0.00 H new ATOM 0 HA CYS A 4 6.083 8.031 5.944 1.00 0.00 H new ATOM 0 HB2 CYS A 4 8.130 6.936 4.032 1.00 0.00 H new ATOM 0 HB3 CYS A 4 8.242 8.316 5.107 1.00 0.00 H new ATOM 0 HG CYS A 4 10.019 6.306 6.069 1.00 0.00 H new